2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C36H46N8O2 — CID 140599123

About 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 140599123) has the molecular formula C36H46N8O2 and a molecular weight of 622.82 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 140599123
• Molecular Formula: C36H46N8O2
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.37
• IUPAC Name: 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CC(C(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccccc3)c2-c2cnc([C@@H]3CCCN3C(=O)C(C)N(C)C)[nH]2)[nH]1)N(C)C
• InChI: InChI=1S/C36H46N8O2/c1-23(41(3)4)35(45)43-19-11-17-30(43)33-37-21-28(39-33)27-16-10-15-26(25-13-8-7-9-14-25)32(27)29-22-38-34(40-29)31-18-12-20-44(31)36(46)24(2)42(5)6/h7-10,13-16,21-24,30-31H,11-12,17-20H2,1-6H3,(H,37,39)(H,38,40)/t23?,24?,30-,31-/m0/s1
• InChIKey: QVCSDHFLQBSQOA-XUXZNEQASA-N
• XLogP: 5.36
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 140599123) is 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CC(C(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccccc3)c2-c2cnc([C@@H]3CCCN3C(=O)C(C)N(C)C)[nH]2)[nH]1)N(C)C.

What is the InChIKey of 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is QVCSDHFLQBSQOA-XUXZNEQASA-N. The full InChI is InChI=1S/C36H46N8O2/c1-23(41(3)4)35(45)43-19-11-17-30(43)33-37-21-28(39-33)27-16-10-15-26(25-13-8-7-9-14-25)32(27)29-22-38-34(40-29)31-18-12-20-44(31)36(46)24(2)42(5)6/h7-10,13-16,21-24,30-31H,11-12,17-20H2,1-6H3,(H,37,39)(H,38,40)/t23?,24?,30-,31-/m0/s1.

What are the key properties of 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 622.82 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 140599123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).